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- ChemComp-YM1: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)c... -

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Basic information

EntryDatabase: PDB chemical components / ID: YM1
NameName: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid

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Chemical information

Composition
Formula: C21H24F5N3O8S / Number of atoms: 62 / Formula weight: 573.488 / Formal charge: 0
Others

7m04

Type: non-polymer / PDB classification: HETAIN / Three letter code: YM1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M04
History
Create componentMar 12, 2021
Initial releaseMar 24, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1NC=CC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(O)S(=O)(=O)O
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(=O)N[CH](C[CH]2C=CNC2=O)[CH](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](C[C@@H]2C=CNC2=O)[C@@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C=CNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2c(c(c(c(c2F)F)F)F)F

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InChI

InChI 1.03InChI=1S/C21H24F5N3O8S/c1-8(2)5-11(29-21(33)37-7-10-13(22)15(24)17(26)16(25)14(10)23)19(31)28-12(20(32)38(34,35)36)6-9-3-4-27-18(9)30/h3-4,8-9,11-12,20,32H,5-7H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t9-,11-,12-,20-/m0/s1

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InChIKey

InChI 1.03VNVWDEQECYLCMA-JJDHJZHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]-2-[(N-{[(pentafluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[[(2~{S})-4-methyl-2-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-1,3-dihydropyrrol-3-yl]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-7m04:
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c

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